GENERAL INFO

Title: 000053798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 F 2 N 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1256.13012518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8913 0.2221 -3.3294 3.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5526 -184.0356 -164.6752 -7.2119 2.0482 1.7701

JOB |

Energies

Energy Value Units
SCF Done: -1256.13009623 Eh
Zero-point correction 0.476977 Eh
Thermal correction to Energy 0.501740 Eh
Thermal correction to Enthalpy 0.502685 Eh
Thermal correction to Gibbs Free Energy 0.421061 Eh
Sum of electronic and zero-point Energies -1255.653119 Eh
Sum of electronic and thermal Energies -1255.628356 Eh
Sum of electronic and thermal Enthalpies -1255.627412 Eh
Sum of electronic and thermal Free Energies -1255.709035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9038 -0.1677 3.3290 3.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2218 -185.1556 -164.7037 3.8619 -2.3109 1.7847

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